MMsINC Database Search


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MMsINC code: MMs02155173

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(c1ncccc1NC(=O)c1ccc(cc1)CCC)c1ccc(OC)cc1

InChI:

InChI=1/C22H22N2O3/c1-3-5-16-7-9-17(10-8-16)21(25)24-20-6-4-15-23-22(20)27-19-13-11-18(26-2)12-14-19/h4,6-15H,3,5H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.143 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -5.74544	SlogP: 5.08727	Reactive groups: 0

Topological Properties
Globularity: 0.0295556	Sterimol/B1: 2.43402	Sterimol/B2: 3.22045	Sterimol/B3: 4.33955
Sterimol/B4: 8.63961	Sterimol/L: 20.6673

Surface and Volume Properties
Accessible surface: 673.414	Positive charged surface: 452.924	Negative charged surface: 220.49	Volume: 360.25
Hydrophobic surface: 598.087	Hydrophilic surface: 75.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.